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Trioctylphosphine Oxide
CAS: 78-50-2 | C24H51OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-50-2
Molecular Formula:
C24H51OP
Molecular Mass:
386.65 g/mol
Names and Synonyms:
Trioctylphosphine Oxide
Phosphine oxide, trioctyl-
Trioctylphosphine oxide
TOPO
Tri-n-octylphosphine oxide
Hostarex PX 324
Cyanex 921
1-Dioctylphosphoryloctane
1-(Dioctylphosphoryl)octane
Identifiers:
SMILES:
CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC
InChI:
InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3
Key Properties
Boiling Point
180-205 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
48-54 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.65 g/mol | CAS Common Chemistry |
| 386.6450000000003 g/mol | RDKit | |
| 386.367752882 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trioctylphosphine_oxide | CAS Common Chemistry |
| Boiling Point | 180-205 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(CCCCCCCC)(CCCCCCCC)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZMBHCYHQLYEYDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48-54 °C | CAS Common Chemistry |
| Name | Trioctylphosphine oxide | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 9.431 | RDKit |
| Molar Refractivity | 122.33550000000011 | RDKit |
